REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3epd_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSXXXXX XSTINYTTIN YYKDSASNAA SKQDYSQDPS DATA SEQUENCE KFTEPLKDVL IKTAPALN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.869 174.900 -0.052 0.000 0.946 2 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 3 A N 0.519 123.310 122.820 -0.047 0.000 2.409 3 A HA 0.679 4.999 4.320 -0.000 0.000 0.262 3 A C 0.174 177.716 177.584 -0.070 0.000 1.113 3 A CA 0.013 52.014 52.037 -0.059 0.000 0.790 3 A CB 0.855 19.829 19.000 -0.042 0.000 1.046 3 A HN 0.425 nan 8.150 nan 0.000 0.496 4 Q N 2.019 121.764 119.800 -0.092 0.000 2.271 4 Q HA 0.561 4.901 4.340 -0.000 0.000 0.258 4 Q C -1.429 174.474 176.000 -0.161 0.000 0.936 4 Q CA -0.230 55.507 55.803 -0.109 0.000 0.909 4 Q CB 1.500 30.175 28.738 -0.103 0.000 1.253 4 Q HN 0.462 nan 8.270 nan 0.000 0.440 5 V N 3.902 123.717 119.914 -0.166 0.000 2.409 5 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 5 V C -0.701 175.230 176.094 -0.271 0.000 1.020 5 V CA -0.449 61.720 62.300 -0.218 0.000 0.848 5 V CB 1.606 33.354 31.823 -0.125 0.000 0.990 5 V HN 0.934 nan 8.190 nan 0.000 0.430 6 S N 2.305 117.718 115.700 -0.478 0.000 2.671 6 S HA 0.584 5.054 4.470 -0.000 0.000 0.299 6 S C -0.282 174.209 174.600 -0.182 0.000 1.116 6 S CA -0.706 57.294 58.200 -0.332 0.000 0.912 6 S CB 1.984 64.972 63.200 -0.354 0.000 1.130 6 S HN 0.603 nan 8.310 nan 0.000 0.501 7 S N 1.337 117.049 115.700 0.018 0.000 2.565 7 S HA 0.274 4.743 4.470 -0.000 0.000 0.274 7 S C -0.172 174.583 174.600 0.258 0.000 1.309 7 S CA -0.555 57.717 58.200 0.119 0.000 1.043 7 S CB 0.390 63.636 63.200 0.076 0.000 0.939 7 S HN 0.518 nan 8.310 nan 0.000 0.504 8 Q N 1.498 121.431 119.800 0.222 0.000 2.227 8 Q HA 0.292 4.632 4.340 -0.000 0.000 0.245 8 Q C -0.337 175.700 176.000 0.062 0.000 0.926 8 Q CA -0.459 55.420 55.803 0.127 0.000 0.895 8 Q CB 1.036 29.803 28.738 0.049 0.000 1.230 8 Q HN 0.426 nan 8.270 nan 0.000 0.450 9 K N 2.084 122.497 120.400 0.023 0.000 2.250 9 K HA 0.213 4.533 4.320 -0.000 0.000 0.285 9 K C -1.082 175.504 176.600 -0.023 0.000 1.097 9 K CA -0.268 56.028 56.287 0.016 0.000 0.913 9 K CB 0.373 32.880 32.500 0.013 0.000 1.179 9 K HN 0.357 nan 8.250 nan 0.000 0.462 10 V N 4.507 124.397 119.914 -0.039 0.000 2.508 10 V HA 0.097 4.217 4.120 -0.000 0.000 0.281 10 V C 1.331 177.308 176.094 -0.196 0.000 1.041 10 V CA 0.141 62.340 62.300 -0.168 0.000 1.016 10 V CB 1.107 32.764 31.823 -0.277 0.000 0.984 10 V HN 1.035 nan 8.190 nan 0.000 0.478 11 G N 3.719 112.408 108.800 -0.185 0.000 2.558 11 G HA2 0.337 4.297 3.960 -0.000 0.000 0.218 11 G HA3 0.337 4.297 3.960 -0.000 0.000 0.218 11 G C 0.589 175.409 174.900 -0.133 0.000 1.567 11 G CA 0.419 45.456 45.100 -0.106 0.000 0.950 11 G HN 0.968 nan 8.290 nan 0.000 0.517 12 A N 0.137 122.892 122.820 -0.108 0.000 2.388 12 A HA 0.551 4.870 4.320 -0.000 0.000 0.257 12 A C -0.404 177.086 177.584 -0.157 0.000 1.095 12 A CA -0.258 51.752 52.037 -0.045 0.000 0.791 12 A CB -0.061 18.928 19.000 -0.018 0.000 1.029 12 A HN 0.561 nan 8.150 nan 0.000 0.489 13 H N 1.088 120.160 119.070 0.003 0.000 2.469 13 H HA 0.263 4.819 4.556 -0.000 0.000 0.342 13 H C -0.284 175.046 175.328 0.004 0.000 1.115 13 H CA -0.429 55.621 56.048 0.005 0.000 1.204 13 H CB 1.616 31.381 29.762 0.006 0.000 1.492 13 H HN 0.903 nan 8.280 nan 0.000 0.499 14 E N 1.814 122.078 120.200 0.107 0.000 2.374 14 E HA 0.012 4.362 4.350 -0.000 0.000 0.260 14 E C -0.459 176.183 176.600 0.070 0.000 1.101 14 E CA -0.513 55.927 56.400 0.065 0.000 0.907 14 E CB 0.612 30.336 29.700 0.039 0.000 1.014 14 E HN 0.587 nan 8.360 nan 0.000 0.427 15 N N 1.623 120.350 118.700 0.045 0.000 3.193 15 N HA 0.056 4.796 4.740 -0.000 0.000 0.312 15 N C -1.182 174.345 175.510 0.029 0.000 1.261 15 N CA -0.179 52.891 53.050 0.033 0.000 1.208 15 N CB 0.531 39.031 38.487 0.022 0.000 1.471 15 N HN 0.156 nan 8.380 nan 0.000 0.548 24 T N 3.132 117.721 114.554 0.059 0.000 2.793 24 T HA 0.419 4.769 4.350 -0.000 0.000 0.289 24 T C -0.179 174.553 174.700 0.053 0.000 0.956 24 T CA 0.220 62.353 62.100 0.056 0.000 1.177 24 T CB -1.021 67.871 68.868 0.041 0.000 0.897 24 T HN 0.398 nan 8.240 nan 0.000 0.533 25 I N 5.754 126.360 120.570 0.060 0.000 2.377 25 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 25 I C 0.502 176.673 176.117 0.090 0.000 0.987 25 I CA -0.873 60.463 61.300 0.060 0.000 1.185 25 I CB 1.749 39.776 38.000 0.045 0.000 1.341 25 I HN 0.672 nan 8.210 nan 0.000 0.455 26 N N 4.286 123.038 118.700 0.086 0.000 2.459 26 N HA 0.633 5.373 4.740 -0.000 0.000 0.288 26 N C -1.480 174.131 175.510 0.168 0.000 1.186 26 N CA -0.628 52.479 53.050 0.094 0.000 0.917 26 N CB 1.756 40.249 38.487 0.010 0.000 1.219 26 N HN 0.482 nan 8.380 nan 0.000 0.525 27 Y N -2.361 117.940 120.300 0.001 0.000 2.581 27 Y HA 0.680 5.230 4.550 -0.000 0.000 0.345 27 Y C -1.167 174.734 175.900 0.001 0.000 1.036 27 Y CA -0.995 57.107 58.100 0.002 0.000 1.042 27 Y CB 0.861 39.322 38.460 0.001 0.000 1.289 27 Y HN 0.235 nan 8.280 nan 0.000 0.471 28 T N 1.764 116.319 114.554 0.003 0.000 2.856 28 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 28 T C -0.990 173.704 174.700 -0.010 0.000 1.008 28 T CA -0.706 61.352 62.100 -0.070 0.000 0.997 28 T CB 1.574 70.432 68.868 -0.016 0.000 0.992 28 T HN 0.754 nan 8.240 nan 0.000 0.454 29 T N 2.639 117.154 114.554 -0.066 0.000 2.916 29 T HA 0.674 5.024 4.350 -0.000 0.000 0.298 29 T C -0.702 173.927 174.700 -0.118 0.000 1.031 29 T CA -0.581 61.489 62.100 -0.050 0.000 0.993 29 T CB 0.991 69.840 68.868 -0.032 0.000 1.045 29 T HN 0.455 nan 8.240 nan 0.000 0.454 30 I N 2.695 123.129 120.570 -0.226 0.000 2.533 30 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 30 I C -0.720 175.023 176.117 -0.623 0.000 1.056 30 I CA -1.102 59.995 61.300 -0.339 0.000 1.057 30 I CB 2.146 39.979 38.000 -0.279 0.000 1.240 30 I HN 0.457 nan 8.210 nan 0.000 0.423 31 N N 4.569 123.021 118.700 -0.414 0.000 2.455 31 N HA 0.228 4.967 4.740 -0.000 0.000 0.280 31 N C -0.256 175.025 175.510 -0.382 0.000 1.055 31 N CA -0.168 52.671 53.050 -0.351 0.000 0.961 31 N CB 1.150 39.567 38.487 -0.117 0.000 1.121 31 N HN 0.455 nan 8.380 nan 0.000 0.476 32 Y N 0.388 120.644 120.300 -0.074 0.000 2.449 32 Y HA 0.251 4.801 4.550 -0.000 0.000 0.254 32 Y C -0.293 175.339 175.900 -0.448 0.000 1.140 32 Y CA -0.128 57.791 58.100 -0.302 0.000 1.272 32 Y CB -0.007 38.162 38.460 -0.486 0.000 1.114 32 Y HN 0.450 nan 8.280 nan 0.000 0.525 33 Y N -0.430 119.934 120.300 0.106 0.000 2.524 33 Y HA 0.325 4.875 4.550 -0.000 0.000 0.344 33 Y C 1.285 177.208 175.900 0.038 0.000 1.012 33 Y CA -1.804 56.341 58.100 0.074 0.000 1.068 33 Y CB 1.601 40.102 38.460 0.068 0.000 1.249 33 Y HN -0.313 nan 8.280 nan 0.000 0.468 34 K N 0.392 120.905 120.400 0.189 0.000 2.103 34 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 34 K C -0.544 176.113 176.600 0.095 0.000 1.052 34 K CA 0.959 57.310 56.287 0.108 0.000 0.945 34 K CB 0.096 32.646 32.500 0.083 0.000 0.722 34 K HN 0.667 nan 8.250 nan 0.000 0.443 35 D N 0.810 121.274 120.400 0.107 0.000 2.312 35 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 35 D C 0.816 177.148 176.300 0.054 0.000 1.150 35 D CA 0.108 54.144 54.000 0.060 0.000 0.870 35 D CB 1.907 42.727 40.800 0.034 0.000 1.153 35 D HN 0.256 nan 8.370 nan 0.000 0.457 36 S N 1.703 117.424 115.700 0.036 0.000 2.447 36 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 36 S C 1.867 176.477 174.600 0.017 0.000 1.006 36 S CA 0.623 58.841 58.200 0.031 0.000 0.957 36 S CB 0.015 63.229 63.200 0.024 0.000 0.773 36 S HN 0.513 nan 8.310 nan 0.000 0.507 37 A N 1.618 124.440 122.820 0.003 0.000 2.070 37 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 37 A C 2.327 179.890 177.584 -0.034 0.000 1.159 37 A CA 1.606 53.634 52.037 -0.014 0.000 0.656 37 A CB -0.979 18.008 19.000 -0.022 0.000 0.800 37 A HN 0.565 nan 8.150 nan 0.000 0.453 38 S N 0.223 115.895 115.700 -0.047 0.000 2.481 38 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 38 S C 0.739 175.332 174.600 -0.011 0.000 0.996 38 S CA -0.075 58.057 58.200 -0.113 0.000 0.942 38 S CB -0.420 62.639 63.200 -0.233 0.000 0.768 38 S HN 0.727 nan 8.310 nan 0.000 0.520 39 N N 1.088 119.807 118.700 0.032 0.000 2.415 39 N HA 0.365 5.105 4.740 -0.000 0.000 0.248 39 N C 0.094 175.624 175.510 0.034 0.000 1.271 39 N CA -0.213 52.867 53.050 0.049 0.000 0.913 39 N CB 0.375 38.883 38.487 0.035 0.000 1.129 39 N HN 0.236 nan 8.380 nan 0.000 0.444 40 A N 0.847 123.693 122.820 0.042 0.000 2.251 40 A HA 0.600 4.920 4.320 -0.000 0.000 0.278 40 A C -0.110 177.490 177.584 0.027 0.000 1.206 40 A CA -0.404 51.654 52.037 0.036 0.000 0.822 40 A CB 0.086 19.114 19.000 0.047 0.000 1.187 40 A HN 0.680 nan 8.150 nan 0.000 0.504 41 A N -0.470 122.363 122.820 0.022 0.000 2.309 41 A HA 0.514 4.834 4.320 -0.000 0.000 0.298 41 A C 1.175 178.778 177.584 0.031 0.000 1.165 41 A CA 0.217 52.265 52.037 0.018 0.000 0.821 41 A CB 0.338 19.341 19.000 0.006 0.000 1.102 41 A HN 1.668 nan 8.150 nan 0.000 0.500 42 S N 1.382 117.105 115.700 0.039 0.000 2.470 42 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 42 S C 0.732 175.367 174.600 0.059 0.000 1.006 42 S CA 0.717 58.955 58.200 0.065 0.000 0.934 42 S CB -0.497 62.742 63.200 0.066 0.000 0.778 42 S HN 0.759 nan 8.310 nan 0.000 0.517 43 K N 0.428 120.845 120.400 0.028 0.000 3.016 43 K HA -0.198 4.122 4.320 -0.000 0.000 0.262 43 K C -0.593 176.021 176.600 0.023 0.000 1.043 43 K CA 0.802 57.095 56.287 0.010 0.000 0.761 43 K CB -1.735 30.763 32.500 -0.005 0.000 1.230 43 K HN 0.612 nan 8.250 nan 0.000 0.485 44 Q N 1.233 121.059 119.800 0.042 0.000 2.706 44 Q HA 0.127 4.467 4.340 -0.000 0.000 0.250 44 Q C -1.123 174.909 176.000 0.055 0.000 1.120 44 Q CA -0.357 55.482 55.803 0.060 0.000 0.972 44 Q CB 0.813 29.602 28.738 0.085 0.000 1.173 44 Q HN 0.110 nan 8.270 nan 0.000 0.522 45 D N 1.684 122.090 120.400 0.011 0.000 2.278 45 D HA 0.148 4.787 4.640 -0.000 0.000 0.245 45 D C -0.386 175.884 176.300 -0.049 0.000 1.052 45 D CA -0.375 53.587 54.000 -0.063 0.000 0.834 45 D CB 1.079 41.798 40.800 -0.136 0.000 1.194 45 D HN 0.308 nan 8.370 nan 0.000 0.481 46 Y N -0.062 120.250 120.300 0.019 0.000 2.298 46 Y HA 0.526 5.076 4.550 -0.000 0.000 0.329 46 Y C 0.533 176.445 175.900 0.020 0.000 1.293 46 Y CA -0.837 57.273 58.100 0.018 0.000 1.388 46 Y CB 0.508 38.978 38.460 0.016 0.000 1.309 46 Y HN 0.251 nan 8.280 nan 0.000 0.544 47 S N 0.573 116.369 115.700 0.159 0.000 2.823 47 S HA 0.769 5.239 4.470 -0.000 0.000 0.316 47 S C -0.937 173.785 174.600 0.203 0.000 1.116 47 S CA -0.710 57.544 58.200 0.090 0.000 0.911 47 S CB 1.966 65.204 63.200 0.064 0.000 1.276 47 S HN 1.002 nan 8.310 nan 0.000 0.565 48 Q N -0.623 119.253 119.800 0.127 0.000 2.814 48 Q HA 0.523 4.863 4.340 -0.000 0.000 0.322 48 Q C -2.179 173.869 176.000 0.080 0.000 0.861 48 Q CA -0.834 55.041 55.803 0.120 0.000 0.773 48 Q CB 0.619 29.435 28.738 0.129 0.000 1.423 48 Q HN 0.512 nan 8.270 nan 0.000 0.495 49 D N 1.438 121.871 120.400 0.055 0.000 2.312 49 D HA 0.238 4.878 4.640 -0.000 0.000 0.252 49 D C -1.429 174.889 176.300 0.030 0.000 1.150 49 D CA -1.875 52.145 54.000 0.034 0.000 0.870 49 D CB 1.381 42.186 40.800 0.008 0.000 1.153 49 D HN 0.326 nan 8.370 nan 0.000 0.457 50 P HA -0.055 nan 4.420 nan 0.000 0.237 50 P C 0.938 178.253 177.300 0.026 0.000 1.178 50 P CA 0.272 63.448 63.100 0.127 0.000 0.766 50 P CB 0.396 32.191 31.700 0.158 0.000 0.876 51 S N 1.562 117.243 115.700 -0.032 0.000 2.407 51 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 51 S C 1.771 176.288 174.600 -0.139 0.000 1.036 51 S CA 1.995 60.160 58.200 -0.059 0.000 1.013 51 S CB -0.661 62.507 63.200 -0.054 0.000 0.820 51 S HN 0.541 nan 8.310 nan 0.000 0.476 52 K N 0.027 120.240 120.400 -0.312 0.000 2.360 52 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 52 K C 1.051 177.360 176.600 -0.484 0.000 1.046 52 K CA 1.364 57.384 56.287 -0.445 0.000 0.945 52 K CB -0.316 31.809 32.500 -0.626 0.000 0.750 52 K HN 0.367 nan 8.250 nan 0.000 0.464 53 F N 1.388 121.342 119.950 0.007 0.000 2.514 53 F HA 0.091 4.618 4.527 -0.000 0.000 0.281 53 F C 2.520 178.323 175.800 0.005 0.000 1.060 53 F CA 0.788 58.792 58.000 0.006 0.000 1.397 53 F CB -0.535 38.468 39.000 0.005 0.000 1.129 53 F HN 0.096 nan 8.300 nan 0.000 0.620 54 T N -2.272 112.371 114.554 0.148 0.000 3.054 54 T HA 0.087 4.437 4.350 -0.000 0.000 0.259 54 T C 0.646 175.375 174.700 0.048 0.000 1.092 54 T CA 0.719 62.876 62.100 0.095 0.000 1.121 54 T CB -0.198 68.719 68.868 0.082 0.000 0.912 54 T HN 0.249 nan 8.240 nan 0.000 0.489 55 E N 1.869 122.081 120.200 0.020 0.000 4.139 55 E HA 0.182 4.532 4.350 -0.000 0.000 0.227 55 E C -2.648 173.945 176.600 -0.011 0.000 1.187 55 E CA -1.308 55.095 56.400 0.006 0.000 1.324 55 E CB 1.295 30.995 29.700 0.001 0.000 1.207 55 E HN 0.345 nan 8.360 nan 0.000 0.422 56 P HA 0.116 nan 4.420 nan 0.000 0.220 56 P C -0.300 176.993 177.300 -0.012 0.000 1.778 56 P CA 0.077 63.163 63.100 -0.023 0.000 0.912 56 P CB -0.048 31.641 31.700 -0.018 0.000 1.861 57 L N 0.391 121.608 121.223 -0.010 0.000 2.343 57 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 57 L C 2.003 178.868 176.870 -0.008 0.000 1.056 57 L CA -0.725 54.112 54.840 -0.005 0.000 0.804 57 L CB 1.629 43.687 42.059 -0.002 0.000 1.203 57 L HN -0.041 nan 8.230 nan 0.000 0.440 58 K N 0.486 120.883 120.400 -0.006 0.000 2.057 58 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 58 K C -0.189 176.407 176.600 -0.006 0.000 1.050 58 K CA 1.041 57.324 56.287 -0.007 0.000 0.935 58 K CB 0.340 32.838 32.500 -0.005 0.000 0.715 58 K HN 0.577 nan 8.250 nan 0.000 0.439 59 D N 1.493 121.890 120.400 -0.004 0.000 2.454 59 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 59 D C -1.036 175.262 176.300 -0.004 0.000 1.081 59 D CA -0.240 53.758 54.000 -0.004 0.000 0.864 59 D CB 1.816 42.614 40.800 -0.002 0.000 1.040 59 D HN -0.159 nan 8.370 nan 0.000 0.517 60 V N 3.655 123.566 119.914 -0.005 0.000 2.488 60 V HA 0.231 4.351 4.120 -0.000 0.000 0.277 60 V C 0.707 176.800 176.094 -0.002 0.000 1.046 60 V CA -0.409 61.888 62.300 -0.004 0.000 0.986 60 V CB 0.888 32.706 31.823 -0.007 0.000 0.989 60 V HN 0.301 nan 8.190 nan 0.000 0.475 61 L N 5.043 126.266 121.223 -0.000 0.000 2.352 61 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 61 L C 0.131 177.002 176.870 0.001 0.000 1.034 61 L CA -0.718 54.122 54.840 0.000 0.000 0.806 61 L CB 1.844 43.904 42.059 0.001 0.000 1.244 61 L HN 0.502 nan 8.230 nan 0.000 0.447 62 I N 1.743 122.313 120.570 0.001 0.000 2.575 62 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 62 I C 1.427 177.546 176.117 0.003 0.000 1.085 62 I CA -0.274 61.028 61.300 0.002 0.000 1.403 62 I CB 1.210 39.211 38.000 0.001 0.000 1.409 62 I HN 0.771 nan 8.210 nan 0.000 0.557 63 K N 3.168 123.570 120.400 0.004 0.000 2.280 63 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 63 K C 1.194 177.797 176.600 0.004 0.000 1.047 63 K CA 1.779 58.069 56.287 0.005 0.000 0.942 63 K CB -0.515 31.988 32.500 0.006 0.000 0.739 63 K HN 0.807 nan 8.250 nan 0.000 0.457 64 T N -1.848 112.708 114.554 0.003 0.000 3.067 64 T HA 0.245 4.595 4.350 -0.000 0.000 0.261 64 T C 1.015 175.716 174.700 0.003 0.000 1.110 64 T CA 0.046 62.148 62.100 0.003 0.000 1.113 64 T CB 0.022 68.891 68.868 0.003 0.000 0.917 64 T HN 0.329 nan 8.240 nan 0.000 0.499 65 A N 3.126 125.947 122.820 0.002 0.000 2.286 65 A HA 0.623 4.943 4.320 -0.000 0.000 0.286 65 A C -2.079 175.506 177.584 0.002 0.000 1.097 65 A CA -1.837 50.201 52.037 0.002 0.000 0.821 65 A CB -0.043 18.958 19.000 0.002 0.000 1.076 65 A HN 0.348 nan 8.150 nan 0.000 0.490 66 P HA 0.148 nan 4.420 nan 0.000 0.268 66 P C 0.547 177.848 177.300 0.003 0.000 1.204 66 P CA 0.549 63.650 63.100 0.003 0.000 0.768 66 P CB 1.124 32.826 31.700 0.002 0.000 0.842 67 A N 4.489 127.311 122.820 0.003 0.000 1.930 67 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 67 A C 1.222 178.808 177.584 0.003 0.000 1.175 67 A CA 0.985 53.024 52.037 0.004 0.000 0.627 67 A CB -0.495 18.508 19.000 0.005 0.000 0.815 67 A HN 0.572 nan 8.150 nan 0.000 0.443 68 L N 1.052 122.276 121.223 0.003 0.000 2.319 68 L HA 0.354 4.694 4.340 -0.000 0.000 0.281 68 L C -0.517 176.355 176.870 0.002 0.000 1.005 68 L CA -0.723 54.118 54.840 0.003 0.000 0.828 68 L CB 1.522 43.583 42.059 0.003 0.000 1.227 68 L HN 0.584 nan 8.230 nan 0.000 0.415 69 N N 0.000 118.701 118.700 0.002 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.001 0.000 0.000 69 N CB 0.000 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000